PC-Compounds ::= {
{
id {
id cid 70079862
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
element {
s,
o,
o,
o,
o,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
34,
34,
35,
35,
36,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42,
42,
43
},
aid2 {
3,
4,
6,
26,
19,
30,
12,
16,
17,
18,
53,
21,
30,
61,
33,
36,
67,
32,
76,
77,
12,
13,
14,
15,
19,
44,
17,
45,
46,
18,
47,
48,
16,
20,
22,
49,
50,
51,
52,
21,
23,
54,
24,
55,
25,
56,
25,
57,
27,
58,
59,
60,
28,
29,
31,
33,
34,
62,
35,
63,
32,
36,
40,
38,
39,
64,
37,
65,
37,
66,
41,
68,
69,
70,
71,
72,
73,
74,
42,
75,
43,
78,
43,
79,
80
},
order {
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 6,
top 11,
bottom 19,
below 44,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 8,
top 19,
bottom 24,
below 55,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 56151, 10, -4 },
{ 70306, 10, -4 },
{ 48061, 10, -4 },
{ 64242, 10, -4 },
{ 75746, 10, -4 },
{ 50274, 10, -4 },
{ 45274, 10, -4 },
{ 79347, 10, -4 },
{ 79688, 10, -4 },
{ 102, 10, -1 },
{ 45274, 10, -4 },
{ 53364, 10, -4 },
{ 36613, 10, -4 },
{ 53934, 10, -4 },
{ 37183, 10, -4 },
{ 40274, 10, -4 },
{ 36613, 10, -4 },
{ 53934, 10, -4 },
{ 62874, 10, -4 },
{ 27029, 10, -4 },
{ 69566, 10, -4 },
{ 33424, 10, -4 },
{ 2, 10, 0 },
{ 66476, 10, -4 },
{ 23219, 10, -4 },
{ 62029, 10, -4 },
{ 73168, 10, -4 },
{ 57962, 10, -4 },
{ 71974, 10, -4 },
{ 82437, 10, -4 },
{ 83052, 10, -4 },
{ 92219, 10, -4 },
{ 71092, 10, -4 },
{ 6384, 10, -3 },
{ 77852, 10, -4 },
{ 87104, 10, -4 },
{ 73785, 10, -4 },
{ 9014, 10, -3 },
{ 94298, 10, -4 },
{ 88944, 10, -4 },
{ 97047, 10, -4 },
{ 98887, 10, -4 },
{ 102939, 10, -4 },
{ 57748, 10, -4 },
{ 34493, 10, -4 },
{ 30508, 10, -4 },
{ 6004, 10, -3 },
{ 56054, 10, -4 },
{ 30508, 10, -4 },
{ 34493, 10, -4 },
{ 56054, 10, -4 },
{ 6004, 10, -3 },
{ 45274, 10, -4 },
{ 25182, 10, -4 },
{ 71482, 10, -4 },
{ 35408, 10, -4 },
{ 1394, 10, -3 },
{ 61002, 10, -4 },
{ 62659, 10, -4 },
{ 19088, 10, -4 },
{ 83496, 10, -4 },
{ 51796, 10, -4 },
{ 74496, 10, -4 },
{ 65424, 10, -4 },
{ 61318, 10, -4 },
{ 84018, 10, -4 },
{ 80315, 10, -4 },
{ 77429, 10, -4 },
{ 96204, 10, -4 },
{ 88851, 10, -4 },
{ 84075, 10, -4 },
{ 88233, 10, -4 },
{ 95587, 10, -4 },
{ 100362, 10, -4 },
{ 86432, 10, -4 },
{ 103916, 10, -4 },
{ 106149, 10, -4 },
{ 99559, 10, -4 },
{ 10254, 10, -3 },
{ 109104, 10, -4 }
},
y {
{ 20316, 10, -4 },
{ 6316, 10, -4 },
{ 26193, 10, -4 },
{ 14438, 10, -4 },
{ 11214, 10, -4 },
{ 12225, 10, -4 },
{ -23163, 10, -4 },
{ -5728, 10, -4 },
{ -39463, 10, -4 },
{ 7941, 10, -4 },
{ -3163, 10, -4 },
{ 2715, 10, -4 },
{ -8163, 10, -4 },
{ -8163, 10, -4 },
{ 2715, 10, -4 },
{ 12225, 10, -4 },
{ -18163, 10, -4 },
{ -18163, 10, -4 },
{ -375, 10, -4 },
{ 392, 10, -4 },
{ -7807, 10, -4 },
{ 20073, 10, -4 },
{ 8079, 10, -4 },
{ -17317, 10, -4 },
{ 17986, 10, -4 },
{ 28406, 10, -4 },
{ -24748, 10, -4 },
{ 37541, 10, -4 },
{ 2736, 10, -3 },
{ 3783, 10, -4 },
{ -23701, 10, -4 },
{ 5862, 10, -4 },
{ -3447, 10, -3 },
{ 45631, 10, -4 },
{ 35451, 10, -4 },
{ -32844, 10, -4 },
{ 44586, 10, -4 },
{ 15643, 10, -4 },
{ -392, 10, -3 },
{ -15621, 10, -4 },
{ -33906, 10, -4 },
{ -16684, 10, -4 },
{ -25826, 10, -4 },
{ 7099, 10, -4 },
{ -2337, 10, -4 },
{ -924, 10, -3 },
{ -924, 10, -3 },
{ -2337, 10, -4 },
{ -17086, 10, -4 },
{ -23989, 10, -4 },
{ -23989, 10, -4 },
{ -17086, 10, -4 },
{ -29363, 10, -4 },
{ -5526, 10, -4 },
{ -191, 10, -3 },
{ 25947, 10, -4 },
{ 6767, 10, -4 },
{ -14407, 10, -4 },
{ -22203, 10, -4 },
{ 22609, 10, -4 },
{ -10335, 10, -4 },
{ 38189, 10, -4 },
{ 21696, 10, -4 },
{ -36982, 10, -4 },
{ 51295, 10, -4 },
{ 34802, 10, -4 },
{ -45631, 10, -4 },
{ 49602, 10, -4 },
{ 16932, 10, -4 },
{ 21708, 10, -4 },
{ 14354, 10, -4 },
{ -5209, 10, -4 },
{ -9984, 10, -4 },
{ -263, 10, -3 },
{ -9953, 10, -4 },
{ 13838, 10, -4 },
{ 3334, 10, -4 },
{ -39574, 10, -4 },
{ -11674, 10, -4 },
{ -26485, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
12,
15,
15,
16,
20,
21,
22,
23,
26,
26,
27,
27,
28,
29,
31,
31,
34,
35,
36,
40,
41,
42
},
aid2 {
33,
36,
19,
16,
20,
22,
23,
8,
25,
25,
28,
29,
31,
33,
34,
35,
36,
40,
37,
37,
41,
42,
43,
43
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 113, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FB800400000000000000000000000000162C000003C60
C100000000005801F400001E04104000000EACC1DE043EC1F2C99002A803B5775470C280303102
2008D9B9B864980860F2C0D1B1942008609600C8C8071889C09F80000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-amino-N-[(1R)-2-[1-(benzenesulfonyl)spiro[indoline-3,4
'-piperidine]-2-yl]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-2-methyl-propanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-amino-N-[(2R)-1-[1-(benzenesulfonyl)-2-spiro[2H-indole-3
,4'-piperidine]yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-amino-N-[(2R)-1-[1-(benzenesulfonyl)spiro[
2H-indole-3,4'-piperidine]-2-yl]-3-(1H-indol-3-yl)-1-oxopro
pan-2-yl]-2-methylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-amino-N-[(2R)-1-[1-(benzenesulfonyl)spiro[2H-indole-3,4
'-piperidine]-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-azanyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-[1-(p
henylsulfonyl)spiro[2H-indole-3,4
'-piperidine]-2-yl]propan-2-yl]-2-methyl-propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-amino-N-[(1R)-2-(1-besylspiro[indoline-3,4
'-piperidine]-2-yl)-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-2-methyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H37N5O4S/c1-32(2,34)31(40)37-27(20-22-21-36-26
-14-8-6-12-24(22)26)29(39)30-33(16-18-35-19-17-33)25-13-7-9-15-28(25)38(30)43(
41,42)23-10-4-3-5-11-23/h3-15,21,27,30,35-36H,16-20,34H2,1-2H3,(H,37,40)/t27-,
30?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DUSMECPMYPNGOD-NHQUYOMTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "599.25662585"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H37N5O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "599.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)C3C4(CCNCC4)C5=CC=CC
=C5N3S(=O)(=O)C6=CC=CC=C6)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)C3C4(CCNCC4)C5=C
C=CC=C5N3S(=O)(=O)C6=CC=CC=C6)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 146, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "599.25662585"
}
},
count {
heavy-atom 43,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}